(3S)-1-[(4-bromo-5-chlorothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride

C9H13BrCl2N2S — CID 120836308

IUPAC(3S)-1-[(4-bromo-5-chlorothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@H]1CCN(Cc2cc(Br)c(Cl)s2)C1
InChIInChI=1S/C9H12BrClN2S.ClH/c10-8-3-7(14-9(8)11)5-13-2-1-6(12)4-13;/h3,6H,1-2,4-5,12H2;1H/t6-;/m0./s1
InChIKeyKTBSISFDMCRZFK-RGMNGODLSA-N
MW332.09 g/mol
LogP3.12
Rot. Bonds2

About (3S)-1-[(4-bromo-5-chlorothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride

(3S)-1-[(4-bromo-5-chlorothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride (PubChem CID 120836308) has the molecular formula C9H13BrCl2N2S and a molecular weight of 332.09 g/mol. Its IUPAC name is (3S)-1-[(4-bromo-5-chlorothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S)-1-[(4-bromo-5-chlorothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride
PubChem CID120836308
Molecular FormulaC9H13BrCl2N2S
Molecular Weight332.09 g/mol
Exact Mass329.94
IUPAC Name(3S)-1-[(4-bromo-5-chlorothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@H]1CCN(Cc2cc(Br)c(Cl)s2)C1
InChIInChI=1S/C9H12BrClN2S.ClH/c10-8-3-7(14-9(8)11)5-13-2-1-6(12)4-13;/h3,6H,1-2,4-5,12H2;1H/t6-;/m0./s1
InChIKeyKTBSISFDMCRZFK-RGMNGODLSA-N
XLogP3.12
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.09
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromo-5-chlorothiophen-2-yl)methyl]piperidin-4-amine;hydrochloride
CID 120834456
1-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917354
1-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917618
3-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane
CID 120845696
(3R)-1-[(2-bromo-4-chlorophenyl)methyl]pyrrolidin-3-amine
CID 119905432
1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,4-diazepane;hydrochloride
CID 120834301
1-[(4-bromophenyl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 75994008
1-[(4,5-dichlorothiophen-3-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120837575
1-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-amine
CID 62068422
(3R)-1-[(4-bromophenyl)methyl]pyrrolidin-3-amine
CID 53256327
(3S)-1-[(2-bromophenyl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 53256252
1-[(4-bromothiophen-3-yl)methyl]pyrrolidin-3-amine
CID 130524735

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-bromo-5-chlorothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S)-1-[(4-bromo-5-chlorothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride (CID 120836308) is (3S)-1-[(4-bromo-5-chlorothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S)-1-[(4-bromo-5-chlorothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S)-1-[(4-bromo-5-chlorothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride is Cl.N[C@H]1CCN(Cc2cc(Br)c(Cl)s2)C1.
What is the InChIKey of (3S)-1-[(4-bromo-5-chlorothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride?
The InChIKey is KTBSISFDMCRZFK-RGMNGODLSA-N. The full InChI is InChI=1S/C9H12BrClN2S.ClH/c10-8-3-7(14-9(8)11)5-13-2-1-6(12)4-13;/h3,6H,1-2,4-5,12H2;1H/t6-;/m0./s1.
What are the key properties of (3S)-1-[(4-bromo-5-chlorothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride?
(3S)-1-[(4-bromo-5-chlorothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride has a molecular weight of 332.09 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-bromo-5-chlorothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120836308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).